dimethyl 2-[[2-oxo-2-(pyridin-4-ylmethylamino)acetyl]amino]benzene-1,4-dicarboxylate

C18H17N3O6 — CID 108518223

IUPACdimethyl 2-[[2-oxo-2-(pyridin-4-ylmethylamino)acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C(=O)NCc2ccncc2)c1
InChIInChI=1S/C18H17N3O6/c1-26-17(24)12-3-4-13(18(25)27-2)14(9-12)21-16(23)15(22)20-10-11-5-7-19-8-6-11/h3-9H,10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyVJIYTPNVQDSZTM-UHFFFAOYSA-N
MW371.35 g/mol
LogP0.91
Rot. Bonds5

About dimethyl 2-[[2-oxo-2-(pyridin-4-ylmethylamino)acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-oxo-2-(pyridin-4-ylmethylamino)acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 108518223) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is dimethyl 2-[[2-oxo-2-(pyridin-4-ylmethylamino)acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-oxo-2-(pyridin-4-ylmethylamino)acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID108518223
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Namedimethyl 2-[[2-oxo-2-(pyridin-4-ylmethylamino)acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C(=O)NCc2ccncc2)c1
InChIInChI=1S/C18H17N3O6/c1-26-17(24)12-3-4-13(18(25)27-2)14(9-12)21-16(23)15(22)20-10-11-5-7-19-8-6-11/h3-9H,10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyVJIYTPNVQDSZTM-UHFFFAOYSA-N
XLogP0.91
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(4-bromophenyl)methylcarbamoylamino]benzene-1,4-dicarboxylate
CID 108899471
dimethyl 2-[(2-pyridin-3-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 110697209
dimethyl 2-[[2-(3-formamidopropylamino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108524431
dimethyl 2-[[2-[(4-methyl-2-pyridinyl)amino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108524495
dimethyl 2-(1,2-oxazole-5-carbonylamino)benzene-1,4-dicarboxylate
CID 110693692
methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate
CID 110706370
N'-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)oxamide
CID 16799810
dimethyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108524421
dimethyl 2-[[2-(2-morpholin-4-ylethylamino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108517524
methyl 2-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate
CID 108507696
dimethyl 2-[[2-(3-methylsulfanylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108520101
dimethyl 2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 8857832

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-oxo-2-(pyridin-4-ylmethylamino)acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-oxo-2-(pyridin-4-ylmethylamino)acetyl]amino]benzene-1,4-dicarboxylate (CID 108518223) is dimethyl 2-[[2-oxo-2-(pyridin-4-ylmethylamino)acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-oxo-2-(pyridin-4-ylmethylamino)acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-oxo-2-(pyridin-4-ylmethylamino)acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)C(=O)NCc2ccncc2)c1.
What is the InChIKey of dimethyl 2-[[2-oxo-2-(pyridin-4-ylmethylamino)acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is VJIYTPNVQDSZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-26-17(24)12-3-4-13(18(25)27-2)14(9-12)21-16(23)15(22)20-10-11-5-7-19-8-6-11/h3-9H,10H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of dimethyl 2-[[2-oxo-2-(pyridin-4-ylmethylamino)acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-oxo-2-(pyridin-4-ylmethylamino)acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 371.35 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-oxo-2-(pyridin-4-ylmethylamino)acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 108518223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).